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publication for druglikeness score? [message #313] Mon, 19 February 2018 16:04 Go to next message
chemtv is currently offline  chemtv
Messages: 26
Registered: February 2015
Location: Indianapolis
Junior Member
Hi,
I am looking at the description for the drug score and druglikeness scores in Datawarrior and wondered if there is a publication with more detail and analysis?
Thanks,
Greg

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Re: publication for druglikeness score? [message #316 is a reply to message #313] Thu, 01 March 2018 22:28 Go to previous message
thomas is currently offline  thomas
Messages: 718
Registered: June 2014
Senior Member
Hi Greg,

at that time we didn't have the time to publish. Thus, the only public explanation is what you can find
via this URL: http://www.openmolecules.org/propertyexplorer/druglikeness.h tml
The fragments and their contributions to the score are part of the DataWarrior source code and could be
easily transformed into chemical structures, if that is of interest.

Thomas

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